Crystallography Open Database

Information card for entry 4075720

Preview

Coordinates	4075720.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H36 Fe N2 O4
Calculated formula	C22 H32 Fe N2 O4
SMILES	C1COCCN1CC[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]8[cH]7[cH]6[cH]12)CCN1CCOCC1.O.O
Title of publication	One-Pot Synthesis of 1,1‘-Bis(2-amino)ethyl-Substituted Ferrocenes from the Reaction of Spiro[2.4]hepta-4,6-diene with Lithium Amides: An Expedient Route into Functionalized Ferrocenophanes
Authors of publication	Joly, Kévin M.; Kariuki, Benson M.; Coe, Diane M.; Cox, Liam R.
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	3
Pages of publication	358
a	19.448 ± 0.003 Å
b	12.5409 ± 0.0015 Å
c	9.3747 ± 0.0012 Å
α	90°
β	102.798 ± 0.008°
γ	90°
Cell volume	2229.6 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0664
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1404
Weighted residual factors for all reflections included in the refinement	0.171
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178646 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/57.	4075720.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075720.cif
50635	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4075720 via cif-deposit CGI script.	4075720.cif